3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one

C12H9ClN4O2 — CID 88787176

IUPAC3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one
SMILESNNc1ccc2cc(-c3cn[nH]c3Cl)c(=O)oc2c1
InChIInChI=1S/C12H9ClN4O2/c13-11-9(5-15-17-11)8-3-6-1-2-7(16-14)4-10(6)19-12(8)18/h1-5,16H,14H2,(H,15,17)
InChIKeyXIAKTHMIDODGIX-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.12
Rot. Bonds2

About 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one

3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one (PubChem CID 88787176) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one.

Molecular Properties

Compound Name3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one
PubChem CID88787176
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one
SMILESNNc1ccc2cc(-c3cn[nH]c3Cl)c(=O)oc2c1
InChIInChI=1S/C12H9ClN4O2/c13-11-9(5-15-17-11)8-3-6-1-2-7(16-14)4-10(6)19-12(8)18/h1-5,16H,14H2,(H,15,17)
InChIKeyXIAKTHMIDODGIX-UHFFFAOYSA-N
XLogP2.12
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one?
The IUPAC name of 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one (CID 88787176) is 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one.
What is the SMILES notation for 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one?
The canonical SMILES for 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one is NNc1ccc2cc(-c3cn[nH]c3Cl)c(=O)oc2c1.
What is the InChIKey of 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one?
The InChIKey is XIAKTHMIDODGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c13-11-9(5-15-17-11)8-3-6-1-2-7(16-14)4-10(6)19-12(8)18/h1-5,16H,14H2,(H,15,17).
What are the key properties of 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one?
3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one has a molecular weight of 276.68 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one is sourced from PubChem (CID 88787176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).